PubChemLite - Schembl4296509 (C33H61N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCN(CC(C)(C)C)C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)C2C(COC(O2)(C)C)(C)C

InChI

InChI=1S/C33H61N3O6/c1-9-10-11-12-13-14-17-22-36(23-31(2,3)4)30(39)35-25-18-15-16-19-26(25)41-27(37)20-21-34-29(38)28-32(5,6)24-40-33(7,8)42-28/h25-26,28H,9-24H2,1-8H3,(H,34,38)(H,35,39)/t25-,26-,28?/m0/s1

InChIKey

NWLFOBZKYXKBOF-QIELNMHASA-N

Compound name

[(1S,2S)-2-[[2,2-dimethylpropyl(nonyl)carbamoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	596.46333	251.2
[M+Na]+	618.44527	246.3
[M-H]-	594.44877	255.7
[M+NH4]+	613.48987	254.8
[M+K]+	634.41921	248.8
[M+H-H2O]+	578.45331	243.7
[M+HCOO]-	640.45425	259.3
[M+CH3COO]-	654.46990	272.2
[M+Na-2H]-	616.43072	246.5
[M]+	595.45550	254.7
[M]-	595.45660	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.46333

251.2

[M+Na]+

618.44527

246.3

[M-H]-

594.44877

255.7

[M+NH4]+

613.48987

254.8

[M+K]+

634.41921

248.8

[M+H-H2O]+

578.45331

243.7

[M+HCOO]-

640.45425

259.3

[M+CH3COO]-

654.46990

272.2

[M+Na-2H]-

616.43072

246.5

[M]+

595.45550

254.7

[M]-

595.45660

254.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl4296509

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe